Goddard, William A., III (1968) Improved Quantum Theory of Many-Electron Systems. IV. Properties of GF Wavefunctions. Journal of Chemical Physics, 48 (12). pp. 5337-5347. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:20120829-145956135
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The GF method for obtaining accurate many‐electron wavefunctions was described in a previous paper. In this paper, some of the properties of this method are explored, and it is shown that the Hellmann–Feynman, Koopmans', and Brillouin's theorems apply to GF wavefunctions. Calculations are reported on Li_2, CH_4, and CH_3 in order to demonstrate some aspects of the method.
|Additional Information:||© 1968 American Institute of Physics. Received 24 July 1967. This research was partially supported by a grant (GP-6965) from the National Science Foundation. I thank Professor R. M. Pitzer and Dr. W. E. Palke for the use of their polyatomic integral program and Dr. R. M. Stevens for the use of the Nesbet-Stevens diatomic integral program.|
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|Official Citation:||Improved Quantum Theory of Many-Electron Systems. IV. Properties of GF Wavefunctions William A. Goddard III, J. Chem. Phys. 48, 5337 (1968), DOI:10.1063/1.1668225|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Jason Perez|
|Deposited On:||29 Aug 2012 22:29|
|Last Modified:||26 Dec 2012 16:04|
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